4-[2-(3,4-dimethoxyphenyl)ethyl]aniline

C16H19NO2 — CID 14256024

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCc2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H19NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h5-11H,3-4,17H2,1-2H3
InChIKeyMEJNYOQOZUXCOG-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.07
Rot. Bonds5

About 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline

4-[2-(3,4-dimethoxyphenyl)ethyl]aniline (PubChem CID 14256024) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]aniline
PubChem CID14256024
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]aniline
SMILESCOc1ccc(CCc2ccc(N)cc2)cc1OC
InChIInChI=1S/C16H19NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h5-11H,3-4,17H2,1-2H3
InChIKeyMEJNYOQOZUXCOG-UHFFFAOYSA-N
XLogP3.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline (CID 14256024) is 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline is COc1ccc(CCc2ccc(N)cc2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline?
The InChIKey is MEJNYOQOZUXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-18-15-10-7-13(11-16(15)19-2)4-3-12-5-8-14(17)9-6-12/h5-11H,3-4,17H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline?
4-[2-(3,4-dimethoxyphenyl)ethyl]aniline has a molecular weight of 257.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 14256024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).